(2S)-9-(4-bromophenyl)-4-[(3-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),11,13,15-tetraene-3,6-dione

• ChemBase ID: 210097
• Molecular Formular: C29H26BrN3O3
• Molecular Mass: 544.43904
• Monoisotopic Mass: 543.11575371
• SMILES: [C@]12(c3c(C(CN1C(=O)CN(C2=O)Cc1cc(OC)ccc1)c1ccc(cc1)Br)c1c([nH]3)cccc1)C
• Canonical SMILES: COc1cccc(c1)CN1CC(=O)N2[C@@](C1=O)(C)c1[nH]c3c(c1C(C2)c1ccc(cc1)Br)cccc3
• InChI: InChI=1S/C29H26BrN3O3/c1-29-27-26(22-8-3-4-9-24(22)31-27)23(19-10-12-20(30)13-11-19)16-33(29)25(34)17-32(28(29)35)15-18-6-5-7-21(14-18)36-2/h3-14,23,31H,15-17H2,1-2H3/t23?,29-/m0/s1
• InChIKey: JRDKAMKOQYDRNH-IZCXSWDTSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S)-9-(4-bromophenyl)-4-[(3-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione
• IUPAC Traditional name: (2S)-9-(4-bromophenyl)-4-[(3-methoxyphenyl)methyl]-2-methyl-4,7,17-triazatetracyclo[8.7.0.0^2,^7.0^1^1,^1^6]heptadeca-1(10),11,13,15-tetraene-3,6-dione

Database IDs

• PubChem SID: 164266007
• PubChem CID: 16403118

CALCULATED PROPERTIES

• Acid pKa: 14.902278
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.498964
• LogD (pH = 7.4): 4.498964
• Log P: 4.498964
• Molar Refractivity: 142.0104 cm^3
• Polarizability: 55.58234 Å^3
• Polar Surface Area: 65.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers
• Classification: Derivatives & analogs of Natural Compounds